2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile

C22H16Cl3N3O3 — CID 59086655

IUPAC2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(=O)C(C)C(=O)C1=CC=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C22H16Cl3N3O3/c1-10-14(20(29)11(2)21(30)16(10)9-26)5-4-6-15-12(3)27-28(22(15)31)19-17(24)7-13(23)8-18(19)25/h4-8,11,27H,1-3H3
InChIKeyLMHJDCRQRCZWRY-UHFFFAOYSA-N
MW476.75 g/mol
LogP5.00
Rot. Bonds3

About 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile

2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile (PubChem CID 59086655) has the molecular formula C22H16Cl3N3O3 and a molecular weight of 476.75 g/mol. Its IUPAC name is 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile
PubChem CID59086655
Molecular FormulaC22H16Cl3N3O3
Molecular Weight476.75 g/mol
Exact Mass475.03
IUPAC Name2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile
SMILESCC1=C(C#N)C(=O)C(C)C(=O)C1=CC=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O
InChIInChI=1S/C22H16Cl3N3O3/c1-10-14(20(29)11(2)21(30)16(10)9-26)5-4-6-15-12(3)27-28(22(15)31)19-17(24)7-13(23)8-18(19)25/h4-8,11,27H,1-3H3
InChIKeyLMHJDCRQRCZWRY-UHFFFAOYSA-N
XLogP5.00
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile?
The IUPAC name of 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile (CID 59086655) is 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile?
The canonical SMILES for 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile is CC1=C(C#N)C(=O)C(C)C(=O)C1=CC=Cc1c(C)[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile?
The InChIKey is LMHJDCRQRCZWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O3/c1-10-14(20(29)11(2)21(30)16(10)9-26)5-4-6-15-12(3)27-28(22(15)31)19-17(24)7-13(23)8-18(19)25/h4-8,11,27H,1-3H3.
What are the key properties of 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile?
2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile has a molecular weight of 476.75 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[3-[5-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-4,6-dioxocyclohexene-1-carbonitrile is sourced from PubChem (CID 59086655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).